1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium

C28H25ClN+ — CID 3266272

IUPAC1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
SMILESCC(Cl)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C28H25ClN/c1-20(29)19-30-27(23-13-6-3-7-14-23)18-26(21-10-4-2-5-11-21)25-17-16-22-12-8-9-15-24(22)28(25)30/h2-15,18,20H,16-17,19H2,1H3/q+1
InChIKeyHPWHITZHNFUQFM-UHFFFAOYSA-N
MW410.97 g/mol
LogP6.70
Rot. Bonds4

About 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium

1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium (PubChem CID 3266272) has the molecular formula C28H25ClN+ and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium.

Molecular Properties

Compound Name1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
PubChem CID3266272
Molecular FormulaC28H25ClN+
Molecular Weight410.97 g/mol
Exact Mass410.17
IUPAC Name1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
SMILESCC(Cl)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2
InChIInChI=1S/C28H25ClN/c1-20(29)19-30-27(23-13-6-3-7-14-23)18-26(21-10-4-2-5-11-21)25-17-16-22-12-8-9-15-24(22)28(25)30/h2-15,18,20H,16-17,19H2,1H3/q+1
InChIKeyHPWHITZHNFUQFM-UHFFFAOYSA-N
XLogP6.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
CID 12842371
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
CID 44888455
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
CID 3049739
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724
2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 3491592

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The IUPAC name of 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium (CID 3266272) is 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium.
What is the SMILES notation for 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The canonical SMILES for 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium is CC(Cl)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.
What is the InChIKey of 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
The InChIKey is HPWHITZHNFUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN/c1-20(29)19-30-27(23-13-6-3-7-14-23)18-26(21-10-4-2-5-11-21)25-17-16-22-12-8-9-15-24(22)28(25)30/h2-15,18,20H,16-17,19H2,1H3/q+1.
What are the key properties of 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium?
1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium has a molecular weight of 410.97 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropropyl)-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium is sourced from PubChem (CID 3266272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).